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IBS-ZINC05093252

 MMsINC code: MMs01922132
Type: Neutral
Formula: C18H14N2O3
SMILES:   o1c2c(nc1/C(=C/c1cc(OC)ccc1OC)/C#N)cccc2
InChI:   InChI=1/C18H14N2O3/c1-21-14-7-8-16(22-2)12(10-14)9-13(11-19)18-20-15-5-3-4-6-17(15)23-18/h3-10H,1-2H3/b13-9+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.8491 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.321 g/mol  logS: -4.58171  SlogP: 3.90918  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0216924  Sterimol/B1: 2.39146  Sterimol/B2: 2.52315  Sterimol/B3: 3.88583
  Sterimol/B4: 8.61076  Sterimol/L: 16.5574 
 
 Surface and Volume Properties
  Accessible surface: 560.334  Positive charged surface: 367.746  Negative charged surface: 192.589  Volume: 291.375
  Hydrophobic surface: 451.029  Hydrophilic surface: 109.305
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.